3-[methyl(nitroso)amino]-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 108218
• Molecular Formular: C5H10N2O3S
• Molecular Mass: 178.2095
• Monoisotopic Mass: 178.04121319
• SMILES: CN(N=O)C1CCS(=O)(=O)C1
• Canonical SMILES: O=NN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C5H10N2O3S/c1-7(6-8)5-2-3-11(9,10)4-5/h5H,2-4H2,1H3
• InChIKey: PRZXZYVFNZCXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(nitroso)amino]-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-[methyl(nitroso)amino]-1$l^{6}-thiolane-1,1-dione
• Synonyms: 3-METHYLAMINO-N-NITROSOSULFOLANE

Database IDs

• CAS Number: 13256-21-8
• PubChem SID: 162094063
• PubChem CID: 25810

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.181742
• LogD (pH = 7.4): -1.1813082
• Log P: -1.1813025
• Molar Refractivity: 40.6015 cm^3
• Polarizability: 16.01532 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206514

MP Biomedicals Rare Chemical collection